(2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C17H16Cl2O4 — CID 4861680

About (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

(2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861680) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 4861680
• Molecular Formula: C17H16Cl2O4
• Molecular Weight: 355.22 g/mol
• Exact Mass: 354.04
• IUPAC Name: (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CC12CCC(C(=O)Oc3ccc(Cl)cc3Cl)(C(=O)C1=O)C2(C)C
• InChI: InChI=1S/C17H16Cl2O4/c1-15(2)16(3)6-7-17(15,13(21)12(16)20)14(22)23-11-5-4-9(18)8-10(11)19/h4-5,8H,6-7H2,1-3H3
• InChIKey: NAUWNPXGQJRJCN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.22
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861680) is (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)Oc3ccc(Cl)cc3Cl)(C(=O)C1=O)C2(C)C.

What is the InChIKey of (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is NAUWNPXGQJRJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O4/c1-15(2)16(3)6-7-17(15,13(21)12(16)20)14(22)23-11-5-4-9(18)8-10(11)19/h4-5,8H,6-7H2,1-3H3.

What are the key properties of (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?

(2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 355.22 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dichlorophenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).